# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 2ap_0m in Cc (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 406.48 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.5456 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 12.9265 _cell_length_b 8.0644 _cell_length_c 13.9893 _cell_angle_alpha 90.000 _cell_angle_beta 106.163 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 3 1 -25 9.93 1.07 26.56 o 5 1 -25 334.60 262.00 49.09 o 7 1 -25 558.28 447.62 60.55 o 9 1 -25 10.95 35.00 29.35 o 4 2 -25 86.63 105.03 36.66 o 6 2 -25 387.21 264.94 136.48 o 8 2 -25 366.02 277.48 49.18 o 0 0 -24 567.65 531.68 89.28 o 2 0 -24 105.86 180.12 61.12 o 4 0 -24 1127.36 1365.26 134.78 o 6 0 -24 735.14 855.24 108.01 o 8 0 -24 236.30 282.55 69.94 o 10 0 -24 119.33 122.40 51.84 o 12 0 -24 491.28 387.46 83.56 o 14 0 -24 295.83 236.90 65.45 o -1 1 -24 227.87 228.91 46.38 o 1 1 -24 45.39 27.99 26.77 o 3 1 -24 3.56 24.35 25.55 o 5 1 -24 310.85 281.17 61.04 o 7 1 -24 22.49 56.60 31.00 o 9 1 -24 82.75 129.57 38.68 o 11 1 -24 8.28 18.33 28.25 o 13 1 -24 219.01 194.93 47.19 o 0 2 -24 27.24 37.23 30.19 o 2 2 -24 40.01 4.15 23.83 o 4 2 -24 57.13 35.82 27.45 o 6 2 -24 326.14 325.45 53.34 o 8 2 -24 0.52 33.50 28.26 o 10 2 -24 113.20 94.37 44.64 o 12 2 -24 220.65 215.93 37.34 o 1 3 -24 637.18 507.70 90.06 o 3 3 -24 36.04 29.44 32.19 o 5 3 -24 143.12 151.16 67.16 o 7 3 -24 365.00 410.55 59.51 o 9 3 -24 38.66 49.23 24.41 o 11 3 -24 71.35 38.66 25.09 o 2 4 -24 56.96 87.89 52.15 o 4 4 -24 40.10 71.80 44.72 o 6 4 -24 19.77 4.18 33.89 o 8 4 -24 20.18 28.43 23.93 o 10 4 -24 23.52 12.36 22.59 o 7 5 -24 130.44 160.62 65.76 o -3 1 -23 101.05 148.39 40.48 o -1 1 -23 382.64 431.99 124.33 o 1 1 -23 189.87 155.60 83.17 o 3 1 -23 899.50 860.81 107.39 o 5 1 -23 606.24 590.38 69.25 o 7 1 -23 560.39 542.25 64.08 o 9 1 -23 303.77 213.72 68.47 o 11 1 -23 395.99 431.54 48.11 o 13 1 -23 306.85 369.70 55.34 o 15 1 -23 33.55 50.81 22.37 o -2 2 -23 0.71 21.83 25.74 o 0 2 -23 369.44 378.38 55.08 o 2 2 -23 25.27 20.11 23.55 o 4 2 -23 80.16 52.73 26.76 o 6 2 -23 659.39 861.89 107.85 o 8 2 -23 818.16 767.17 72.92 o 10 2 -23 139.23 152.39 32.27 o 12 2 -23 304.74 286.34 41.67 o 14 2 -23 149.34 156.63 34.49 o -1 3 -23 82.63 122.40 53.69 o 1 3 -23 23.63 14.24 34.82 o 3 3 -23 87.82 57.57 29.74 o 5 3 -23 89.61 95.02 33.33 o 7 3 -23 130.87 89.43 32.77 o 9 3 -23 134.65 130.04 30.15 o 11 3 -23 32.07 40.99 23.42 o 13 3 -23 24.54 35.85 24.80 o 0 4 -23 384.26 426.15 85.11 o 2 4 -23 119.21 80.31 47.66 o 4 4 -23 30.20 0.93 33.42 o 6 4 -23 270.79 266.96 47.21 o 8 4 -23 274.76 259.98 39.31 o 10 4 -23 55.27 52.74 25.00 o 12 4 -23 108.95 92.40 29.30 o 1 5 -23 271.08 343.21 78.76 o 3 5 -23 26.95 45.18 45.03 o 5 5 -23 45.92 32.50 41.47 o 7 5 -23 436.55 431.10 81.39 o 9 5 -23 48.46 64.98 32.81 o 11 5 -23 159.03 148.81 41.56 o 4 6 -23 191.30 211.68 45.02 o 6 6 -23 14.09 -14.36 25.84 o 8 6 -23 37.03 22.53 28.61 o -4 0 -22 1370.03 1211.75 126.11 o -2 0 -22 247.81 292.15 71.49 o 2 0 -22 887.85 658.57 93.77 o 4 0 -22 159.87 166.03 52.46 o 6 0 -22 252.09 354.51 74.12 o 8 0 -22 240.27 212.92 62.51 o 10 0 -22 134.18 132.92 52.61 o 12 0 -22 486.43 493.05 123.56 o 14 0 -22 353.43 406.03 86.65 o 16 0 -22 357.06 376.55 57.92 o -5 1 -22 73.32 92.06 33.26 o -3 1 -22 155.54 151.12 38.25 o -1 1 -22 167.55 153.97 37.26 o 1 1 -22 925.02 885.76 114.51 o 3 1 -22 44.48 33.56 33.73 o 5 1 -22 202.72 231.64 85.03 o 7 1 -22 142.99 155.37 37.36 o 9 1 -22 75.41 29.22 20.55 o 11 1 -22 3.16 -14.16 17.13 o 13 1 -22 72.13 44.01 20.40 o 15 1 -22 120.10 108.02 25.71 o 17 1 -22 78.72 94.63 36.26 o -4 2 -22 211.68 172.14 39.98 o -2 2 -22 36.56 92.44 53.77 o 0 2 -22 77.62 162.31 75.82 o 2 2 -22 446.86 355.75 55.47 o 4 2 -22 132.37 130.65 64.91 o 6 2 -22 8.35 15.89 23.90 o 8 2 -22 199.60 218.42 53.89 o 10 2 -22 78.63 70.83 24.66 o 12 2 -22 221.54 162.58 33.90 o 14 2 -22 31.33 42.39 20.53 o 16 2 -22 28.74 15.37 19.37 o -3 3 -22 205.55 255.47 69.48 o -1 3 -22 412.46 390.87 78.92 o 1 3 -22 508.69 423.37 56.28 o 3 3 -22 3.25 17.27 22.79 o 5 3 -22 207.17 240.45 133.85 o 7 3 -22 718.47 818.88 67.29 o 9 3 -22 9.48 8.20 19.32 o 11 3 -22 2.86 37.87 21.94 o 13 3 -22 575.98 577.16 68.09 o 15 3 -22 186.30 200.75 31.72 o -2 4 -22 113.72 68.55 48.59 o 0 4 -22 369.46 433.42 83.87 o 2 4 -22 189.41 194.20 62.67 o 4 4 -22 104.17 34.82 38.22 o 6 4 -22 206.62 193.28 34.11 o 8 4 -22 158.67 138.22 29.90 o 10 4 -22 50.47 36.88 23.24 o 12 4 -22 229.70 161.93 33.96 o 14 4 -22 111.20 114.96 30.41 o -1 5 -22 57.03 41.01 41.78 o 1 5 -22 2.67 1.86 35.28 o 3 5 -22 122.08 111.57 52.61 o 5 5 -22 226.85 299.39 49.26 o 7 5 -22 198.56 157.53 40.15 o 9 5 -22 5.61 10.85 25.30 o 11 5 -22 91.39 78.21 26.47 o 13 5 -22 86.38 109.97 30.17 o 0 6 -22 108.88 62.51 46.42 o 2 6 -22 173.28 144.06 55.40 o 4 6 -22 11.01 4.32 27.30 o 6 6 -22 329.31 264.02 46.93 o 8 6 -22 299.63 323.12 66.15 o 10 6 -22 112.88 140.28 71.02 o 12 6 -22 262.77 391.00 67.62 o 3 7 -22 83.60 125.85 39.03 o 5 7 -22 106.35 85.30 47.97 o 7 7 -22 41.99 51.68 32.48 o 9 7 -22 200.13 252.84 71.18 o -7 1 -21 293.00 382.23 130.21 o -5 1 -21 756.97 647.58 95.78 o -3 1 -21 45.07 49.55 27.62 o -1 1 -21 130.82 69.78 27.46 o 1 1 -21 926.99 925.04 74.46 o 3 1 -21 218.83 228.24 41.02 o 5 1 -21 136.31 225.48 41.93 o 7 1 -21 739.10 895.18 73.97 o 9 1 -21 800.84 862.19 107.30 o 11 1 -21 232.64 270.63 32.87 o 13 1 -21 296.86 314.45 36.15 o 15 1 -21 139.80 141.73 27.08 o 17 1 -21 76.00 87.39 24.90 o -6 2 -21 280.27 345.99 76.29 o -4 2 -21 90.05 65.44 41.55 o -2 2 -21 173.62 264.16 46.82 o 0 2 -21 332.15 361.49 51.19 o 2 2 -21 394.70 371.75 50.77 o 4 2 -21 308.92 220.65 41.35 o 6 2 -21 911.02 971.46 102.44 o 8 2 -21 882.66 1000.57 63.01 o 10 2 -21 218.95 239.13 36.75 o 12 2 -21 850.87 905.87 67.61 o 14 2 -21 991.35 960.06 56.79 o 16 2 -21 11.69 9.54 19.06 o 18 2 -21 34.36 93.15 35.92 o -5 3 -21 138.92 88.66 45.34 o -3 3 -21 8.89 -25.07 27.85 o -1 3 -21 75.75 84.49 42.71 o 1 3 -21 16.65 -1.00 19.82 o 3 3 -21 161.93 155.05 35.71 o 5 3 -21 239.20 205.51 32.52 o 7 3 -21 72.56 63.35 22.69 o 9 3 -21 87.30 62.92 23.83 o 11 3 -21 0.25 2.50 19.17 o 13 3 -21 227.95 266.71 39.54 o 15 3 -21 191.56 155.63 28.02 o 17 3 -21 16.93 21.99 19.57 o -4 4 -21 127.71 112.80 53.23 o -2 4 -21 145.09 123.48 50.14 o 0 4 -21 598.84 377.87 75.36 o 2 4 -21 48.67 25.07 36.83 o 4 4 -21 103.92 128.40 34.25 o 6 4 -21 704.40 691.80 53.14 o 8 4 -21 33.36 15.26 19.39 o 10 4 -21 27.78 20.28 20.83 o 12 4 -21 108.10 149.99 32.36 o 14 4 -21 426.82 392.74 46.73 o 16 4 -21 2.63 -0.42 18.14 o -3 5 -21 4.81 17.64 38.07 o -1 5 -21 224.96 266.15 69.63 o 1 5 -21 367.95 322.78 70.87 o 3 5 -21 181.27 244.92 70.87 o 5 5 -21 708.10 764.42 93.85 o 7 5 -21 689.14 781.00 71.28 o 9 5 -21 655.09 743.02 56.99 o 11 5 -21 143.96 131.24 30.59 o 13 5 -21 649.71 580.33 53.79 o 15 5 -21 141.72 181.27 36.34 o -2 6 -21 132.35 120.54 52.77 o 0 6 -21 83.30 40.54 43.48 o 2 6 -21 74.22 69.56 36.67 o 4 6 -21 122.61 60.76 48.36 o 6 6 -21 81.79 51.37 32.03 o 8 6 -21 554.92 589.78 64.93 o 10 6 -21 88.31 25.45 28.15 o 12 6 -21 7.13 -13.79 22.66 o 14 6 -21 73.40 92.84 47.81 o -1 7 -21 142.03 56.63 48.43 o 1 7 -21 206.01 121.40 46.34 o 3 7 -21 26.92 17.00 28.47 o 5 7 -21 106.11 62.08 33.44 o 7 7 -21 46.54 41.65 29.53 o 9 7 -21 105.40 83.25 47.04 o 11 7 -21 20.19 32.96 39.77 o 2 8 -21 327.91 311.95 76.13 o 4 8 -21 53.55 40.85 38.68 o 6 8 -21 94.75 53.69 43.79 o 8 8 -21 115.73 218.34 69.48 o -8 0 -20 646.49 489.28 85.26 o -6 0 -20 1024.73 932.30 108.63 o -4 0 -20 376.51 450.44 80.93 o -2 0 -20 61.87 69.94 38.99 o 0 0 -20 895.83 964.64 105.84 o 2 0 -20 1446.73 1539.95 122.55 o 4 0 -20 437.03 397.99 71.95 o 6 0 -20 137.43 133.69 46.58 o 8 0 -20 1317.53 1312.14 78.59 o 10 0 -20 118.46 103.20 42.71 o 12 0 -20 5.44 3.37 21.08 o 14 0 -20 681.28 626.56 67.52 o 16 0 -20 508.96 511.52 78.45 o 18 0 -20 201.85 216.93 48.51 o -7 1 -20 252.19 261.80 45.74 o -5 1 -20 189.77 139.54 38.61 o -3 1 -20 665.33 709.85 66.63 o -1 1 -20 381.34 382.26 51.70 o 1 1 -20 109.73 135.63 32.22 o 3 1 -20 128.58 104.74 30.02 o 5 1 -20 434.15 451.12 52.90 o 7 1 -20 364.54 355.48 44.05 o 9 1 -20 74.98 88.38 24.26 o 11 1 -20 82.11 102.21 22.67 o 13 1 -20 327.69 366.26 37.02 o 15 1 -20 237.40 248.61 32.64 o 17 1 -20 47.27 15.70 18.96 o 19 1 -20 76.92 58.58 23.39 o -8 2 -20 152.17 141.59 56.17 o -6 2 -20 163.58 140.35 50.29 o -4 2 -20 19.11 27.64 25.14 o -2 2 -20 208.76 166.92 36.81 o 0 2 -20 199.83 300.14 83.17 o 2 2 -20 242.43 220.54 59.11 o 4 2 -20 21.10 25.34 21.38 o 6 2 -20 32.10 20.31 17.29 o 8 2 -20 757.40 744.89 79.72 o 10 2 -20 46.23 56.07 22.83 o 12 2 -20 25.29 25.47 16.14 o 14 2 -20 74.60 81.06 22.58 o 16 2 -20 35.21 19.95 17.86 o 18 2 -20 76.60 85.16 24.31 o -7 3 -20 84.36 182.90 59.26 o -5 3 -20 366.07 408.66 79.23 o -3 3 -20 452.98 479.53 84.18 o -1 3 -20 931.67 992.63 77.99 o 1 3 -20 540.56 506.69 64.91 o 3 3 -20 423.21 491.27 55.13 o 5 3 -20 603.18 776.00 54.00 o 7 3 -20 764.16 770.23 54.22 o 9 3 -20 284.86 294.25 37.72 o 11 3 -20 73.64 51.32 23.06 o 13 3 -20 808.34 790.34 56.58 o 15 3 -20 221.86 246.70 32.77 o 17 3 -20 68.54 64.51 22.47 o -6 4 -20 101.07 97.95 47.04 o -4 4 -20 301.24 368.43 78.14 o -2 4 -20 387.72 471.33 84.95 o 0 4 -20 764.24 645.72 92.38 o 2 4 -20 301.47 251.29 63.91 o 4 4 -20 210.96 203.92 32.00 o 6 4 -20 703.76 828.89 86.32 o 8 4 -20 54.84 33.82 20.47 o 10 4 -20 57.32 72.07 24.81 o 12 4 -20 37.24 26.21 20.17 o 14 4 -20 405.49 411.84 39.74 o 16 4 -20 52.36 60.64 22.43 o -5 5 -20 22.91 21.97 37.45 o -3 5 -20 45.97 59.57 41.01 o -1 5 -20 128.13 134.31 51.37 o 1 5 -20 188.97 101.97 46.89 o 3 5 -20 149.03 176.44 38.35 o 5 5 -20 63.87 34.58 24.19 o 7 5 -20 688.81 779.25 85.26 o 9 5 -20 59.63 43.50 22.76 o 11 5 -20 393.41 415.12 44.69 o 13 5 -20 240.36 204.32 49.73 o 15 5 -20 12.72 25.29 23.83 o 17 5 -20 74.17 109.01 41.16 o -4 6 -20 108.61 173.93 59.11 o -2 6 -20 41.34 36.21 38.84 o 0 6 -20 308.42 400.31 75.82 o 2 6 -20 552.10 528.37 59.92 o 4 6 -20 22.65 52.48 27.76 o 6 6 -20 454.68 492.62 58.21 o 8 6 -20 586.23 576.96 61.37 o 10 6 -20 118.32 108.19 34.34 o 12 6 -20 419.09 229.63 64.68 o 14 6 -20 300.47 362.67 57.79 o -3 7 -20 20.01 29.86 42.55 o -1 7 -20 49.49 42.73 48.43 o 1 7 -20 394.15 468.61 98.57 o 3 7 -20 192.39 176.52 52.77 o 5 7 -20 36.70 13.91 24.11 o 7 7 -20 350.00 373.81 69.63 o 9 7 -20 36.83 29.71 37.29 o 11 7 -20 4.46 -5.26 29.86 o 13 7 -20 84.58 58.34 45.34 o -2 8 -20 227.60 201.16 60.81 o 0 8 -20 1.62 7.06 25.20 o 2 8 -20 17.03 34.66 40.08 o 4 8 -20 20.14 15.32 34.66 o 6 8 -20 22.43 16.09 34.97 o 8 8 -20 115.15 73.50 47.35 o 10 8 -20 24.83 49.98 44.10 o 12 8 -20 65.66 82.01 47.20 o 3 9 -20 157.67 173.31 61.12 o 5 9 -20 0.04 17.18 37.29 o 7 9 -20 317.49 181.66 61.59 o -9 1 -19 149.89 127.55 35.11 o -7 1 -19 342.51 407.52 109.79 o -5 1 -19 278.13 294.29 46.50 o -3 1 -19 75.19 19.12 22.28 o -1 1 -19 26.71 26.60 19.63 o 1 1 -19 1578.09 1635.14 87.92 o 3 1 -19 37.07 10.85 18.81 o 5 1 -19 144.88 156.46 34.51 o 7 1 -19 1361.93 1479.40 67.71 o 9 1 -19 1369.98 1504.42 61.09 o 11 1 -19 273.44 315.74 32.60 o 13 1 -19 366.68 465.88 44.58 o 15 1 -19 653.17 640.92 47.37 o 17 1 -19 132.03 121.48 25.64 o 19 1 -19 43.46 32.17 20.19 o -8 2 -19 133.14 178.10 58.65 o -6 2 -19 268.11 335.60 49.37 o -4 2 -19 417.04 326.33 73.50 o -2 2 -19 62.16 70.55 33.58 o 0 2 -19 128.38 172.99 35.22 o 2 2 -19 898.30 845.96 66.24 o 4 2 -19 944.63 1149.64 74.74 o 6 2 -19 1700.97 1782.38 104.59 o 8 2 -19 1450.00 1651.92 73.68 o 10 2 -19 1108.92 1071.03 52.90 o 12 2 -19 576.94 626.53 44.01 o 14 2 -19 351.57 315.11 34.05 o 16 2 -19 36.24 36.03 18.45 o 18 2 -19 92.98 76.73 23.49 o -9 3 -19 224.90 230.56 64.84 o -7 3 -19 33.46 36.52 34.97 o -5 3 -19 16.36 33.89 34.20 o -3 3 -19 43.93 34.35 32.03 o -1 3 -19 176.76 130.93 33.54 o 1 3 -19 130.40 112.26 30.30 o 3 3 -19 49.86 29.01 17.70 o 5 3 -19 316.82 338.03 37.54 o 7 3 -19 205.12 234.51 32.36 o 9 3 -19 192.95 180.59 47.85 o 11 3 -19 559.43 546.86 62.49 o 13 3 -19 177.90 133.86 25.17 o 15 3 -19 20.63 31.99 17.81 o 17 3 -19 1.39 -7.21 16.24 o 19 3 -19 1.09 4.92 19.29 o -8 4 -19 69.75 38.68 41.78 o -6 4 -19 17.09 5.42 33.27 o -4 4 -19 642.88 598.22 90.37 o -2 4 -19 197.33 198.22 56.79 o 0 4 -19 248.04 348.93 70.10 o 2 4 -19 813.21 723.03 63.10 o 4 4 -19 287.69 336.36 58.38 o 6 4 -19 564.05 723.81 74.64 o 8 4 -19 186.65 192.39 30.98 o 10 4 -19 321.30 295.46 38.03 o 12 4 -19 257.70 362.46 45.54 o 14 4 -19 217.26 178.08 28.03 o 16 4 -19 107.85 74.68 22.89 o 18 4 -19 90.09 51.91 22.81 o -7 5 -19 329.17 312.26 72.57 o -5 5 -19 310.56 335.78 73.81 o -3 5 -19 477.26 544.21 88.05 o -1 5 -19 159.45 301.89 69.79 o 1 5 -19 1258.74 1406.81 84.19 o 3 5 -19 616.61 695.82 63.48 o 5 5 -19 354.76 442.32 52.76 o 7 5 -19 1013.96 1015.02 70.52 o 9 5 -19 559.16 649.97 51.66 o 11 5 -19 224.65 221.47 34.45 o 13 5 -19 328.94 332.84 42.12 o 15 5 -19 303.71 307.22 35.68 o 17 5 -19 14.98 13.89 21.02 o -6 6 -19 216.93 275.12 70.56 o -4 6 -19 72.97 47.50 42.09 o -2 6 -19 52.34 54.00 39.92 o 0 6 -19 300.43 258.80 45.07 o 2 6 -19 13.55 10.25 27.70 o 4 6 -19 298.09 255.42 44.05 o 6 6 -19 16.20 24.97 24.12 o 8 6 -19 226.18 230.92 42.60 o 10 6 -19 665.34 671.71 65.79 o 12 6 -19 159.74 190.33 59.11 o 14 6 -19 239.88 297.97 68.39 o 16 6 -19 161.14 118.18 31.12 o -5 7 -19 146.79 126.27 53.23 o -3 7 -19 112.70 13.31 38.99 o -1 7 -19 126.97 90.38 32.29 o 1 7 -19 355.95 259.61 44.56 o 3 7 -19 117.81 72.64 28.90 o 5 7 -19 194.80 200.65 42.06 o 7 7 -19 321.21 190.41 38.90 o 9 7 -19 3.41 -6.19 27.85 o 11 7 -19 41.66 -19.65 28.16 o 13 7 -19 79.62 78.14 44.10 o 15 7 -19 278.37 391.49 84.95 o -2 8 -19 48.50 92.90 34.37 o 0 8 -19 428.31 420.22 57.04 o 2 8 -19 410.78 644.33 97.49 o 4 8 -19 32.32 -20.58 27.85 o 6 8 -19 66.94 34.82 36.05 o 8 8 -19 543.31 663.05 102.13 o 10 8 -19 6.04 2.01 29.55 o 12 8 -19 29.61 49.67 38.99 o -1 9 -19 13.26 -1.86 33.27 o 1 9 -19 25.08 16.09 34.20 o 3 9 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